{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pbn2_1" } "basis-atom-coordinates" { "source-value" [ [ 0.498655 0.010056 0.48971 ] [ 0.501345 0.989944 0.98971 ] [ 0.001345 0.510056 0.48971 ] [ 0.998655 0.489944 0.98971 ] [ 0.510816 0.462791 0.241906 ] [ 0.489184 0.537209 0.741906 ] [ 0.989184 0.962791 0.241906 ] [ 0.010816 0.037209 0.741906 ] [ 0.79306 0.221421 0.055886 ] [ 0.20694 0.778579 0.555886 ] [ 0.70694 0.721421 0.055886 ] [ 0.29306 0.278579 0.555886 ] [ 0.8019 0.189367 0.458893 ] [ 0.1981 0.810633 0.958893 ] [ 0.6981 0.689367 0.458893 ] [ 0.3019 0.310633 0.958893 ] [ 0.906727 0.47028 0.758505 ] [ 0.093273 0.52972 0.258505 ] [ 0.593273 0.97028 0.758505 ] [ 0.406727 0.02972 0.258505 ] ] } "species" { "source-value" [ "Ti" "Ti" "Ti" "Ti" "Cd" "Cd" "Cd" "Cd" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 5.35976466 "source-unit" "angstrom" } "b" { "source-value" 5.49431821 "source-unit" "angstrom" } "c" { "source-value" 7.8122454 "source-unit" "angstrom" } }